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[ CAS No. 633328-95-7 ] {[proInfo.proName]}

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Chemical Structure| 633328-95-7
Chemical Structure| 633328-95-7
Structure of 633328-95-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 633328-95-7 ]

CAS No. :633328-95-7 MDL No. :MFCD13193654
Formula : C5H4BrClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :IIALSLVGUGOODS-UHFFFAOYSA-N
M.W : 207.46 Pubchem ID :20600736
Synonyms :

Calculated chemistry of [ 633328-95-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.71
TPSA : 25.78 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 2.26
Log Po/w (WLOGP) : 2.2
Log Po/w (MLOGP) : 1.33
Log Po/w (SILICOS-IT) : 2.7
Consensus Log Po/w : 2.12

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.04
Solubility : 0.188 mg/ml ; 0.000905 mol/l
Class : Soluble
Log S (Ali) : -2.44
Solubility : 0.757 mg/ml ; 0.00365 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.51
Solubility : 0.0635 mg/ml ; 0.000306 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 633328-95-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 633328-95-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 633328-95-7 ]

[ 633328-95-7 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 290328-57-3 ]
  • [ 633328-95-7 ]
  • 7-fluoro-4-(4-methyl-2-((S)-3-(methylsulfonyl)pyrrolidin-1-yl)pyrimidin-5-yl)-1,4-dihydropyrazolo[4,3-b]indole trifluoroacetate [ No CAS ]
  • 2
  • [ 290328-57-3 ]
  • [ 633328-95-7 ]
  • [ 1578256-82-2 ]
YieldReaction ConditionsOperation in experiment
80% With triethylamine; In ethanol; at 75.0℃; for 72.0h; STEP A: (S)-5-Bromo-4-methyl-2-(3-(methylsulfonyl)pyrrolidin-1-yl)pyrimidine [0638] A 40 mL vial was charged with 5-bromo-2-chloro-4-methylpyrimidine (348 mg, 1.675 mmol), (5)-3-(methylsulfonyl)pyrrolidine (250 mg, 1.675 mmol), and Et3N (0.701 mL, 5.03 mmol) in EtOH (90 mL). The resulting yellow solution was stirred at 75C for 3 days. The reaction mixture was partitioned between water (40 mL) and ethyl acetate (40 mL). The organic and aqueous layers were separated, and the aqueous layer was back-extracted with ethyl acetate (75 mL). The organic layers were combined, washed with brine (40 mL), dried over Na2S04, filtered, and concentrated to give the title compound as a white solid, which was used without further purification (430 mg, 80%).
  • 3
  • [ 17321-93-6 ]
  • [ 633328-95-7 ]
YieldReaction ConditionsOperation in experiment
45% With tert.-butylnitrite; N-benzyl-N,N,N-triethylammonium chloride; In dichloromethane; at 25℃; for 2h; Tert-butyl nitrite (16 g, 155 mmol) was added dropwise to a mixture of <strong>[17321-93-6]5-bromo-4-methyl-2-pyrimidinylamine</strong> (5 g, 26.59 mmol), and benzyltriethylammoniumchloride (27 g, 118.54 mmol) in dichloromethane (200 mL). The reaction mixture was stirred at 25° C. for 2 hours. The reaction mixture was diluted with H2O (50 mL), neutralized with sat. NaHCO3 and extracted with dichloromethane (300 mL×3). All of the dichloromethane layers were combined, dried over Na2SO4, filtered and evaporated. The residue was purified by silica-gel column chromatography (petroleum ether/ethyl acetate=10:1) to give 5-bromo-2-chloro-4-methyl-pyrimidine (2.5 g, 45percent yield) as a white solid. LCMS (ESI) [M+H]+=208.9.
  • 4
  • [ 633328-95-7 ]
  • [ 76350-90-8 ]
  • 5-bromo-4-methyl-2-((2-methyl-[1,1'-biphenyl]-3-yl)methoxy)pyrimidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
17% To a stirred solution of (2-methyl-[l,l*-biphenyl]-3-yl)methanol (7.1 g, 0.036 mol) in DMF (60 mL) at 0C, sodium hydride (1.73 g, 60% in minerali oil, 0.043 mol) was added and stirred at room temperature for 30 minutes. To this mixture, 5- bromo-2-chloro-4-methylpyrimidine (5 g, 0.024 mol) was added and allowed to stir at room temperature for 16h. After completion of the reaction, the reaction mixture was diluted with water (50 mL) and extracted with ethyl acetate (2 x 100 mL). The combined organic layer was then dried over sodium sulfate, filtered and evaporated to give crude product. The crude product was purified on column chromatography (silicagel, 100-200) using 10% ethyl acetate in hexane as eluent to afford 5-bromo-4- methyl-2-((2-methyl-[l, -biphenyl]-3-yl)methoxy)pyrimidine as off-white solid (Yield: 1.5 g, 17%). LCMS (ES) m/z = 369.01 [M+H]+; MR (400 MHz, CDC13): delta 2.31 (s, 3H), 2.58 (s, 3H), 5.47 (s, 2H), 7.21-7.23 (m, 2H), 7.25-7.30 (m, 2H), 7.35 (m, 1H), 7.39-7.43 (m, 2H), 7.49 (m, 1H), 8.47 (s, 1H). HPLC purity 214 nm, 99.78%.
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